WXL

[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid

Created: 2023-05-22
Last modified:  2023-06-21

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Chemical Details

Formal Charge1
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count15
2D diagram of WXL
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Chemical Component Summary

Name[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]but-2-enyl]phosphonic acid
FormulaC18 H19 Cl N6 O4 P
Molecular Weight449.808
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21
SMILESCACTVS3.385NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=CCP(=O)(O)O
Canonical SMILESCACTVS3.385 NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C\C=C/C[P](O)(O)=O)C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(=O)(O)O
InChIInChI1.06 InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1-
InChIKeyInChI1.06 JSTMWLOUXSFOCX-UPHRSURJSA-O

Related Resource References

Resource NameReference
PubChem 168301733